3-(piperazin-2-yl)phenol

• ChemBase ID: 296247
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1cc(cc(c1)O)C1CNCCN1
• Canonical SMILES: Oc1cccc(c1)C1CNCCN1
• InChI: InChI=1S/C10H14N2O/c13-9-3-1-2-8(6-9)10-7-11-4-5-12-10/h1-3,6,10-13H,4-5,7H2
• InChIKey: DCIVTGUMDABITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-2-yl)phenol
• IUPAC Traditional name: 3-(piperazin-2-yl)phenol
• Synonyms: 2-(3-Hydroxyphenyl)piperazine; 3-(2-Piperazino)phenol; 3-(2-Piperazinyl)phenol; 3-(2-哌嗪)苯酚

Database IDs

• CAS Number: 773795-54-3
• MDL Number: MFCD06660431
• PubChem SID: 180681778
• PubChem CID: 16740779

CALCULATED PROPERTIES

• Acid pKa: 9.5361395
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2896194
• LogD (pH = 7.4): -0.7651159
• Log P: 0.3510235
• Molar Refractivity: 51.7125 cm^3
• Polarizability: 20.624033 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-186°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3263
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%